739 citations · 834 across the 3 of their papers we have counts for
4 papers
A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems
Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard +1
A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave…
Graphite intercalation compounds under pressure
Gabor Csanyi, Chris J. Pickard, B. D. Simons +1
Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of CCa under pressur…
High-pressure phases of silane
Chris J. Pickard, R. J. Needs
It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and app…
Nonlocal pseudopotentials and magnetic fields
Chris J. Pickard, Francesco Mauri
We show how to describe the coupling of electrons to non-uniform magnetic fields in the framework of the widely used norm-conserving pseudopotential appro ximation for electronic s…